Chemoinformaics analysis of 1,1,3,3,5,5,7,7,9,9,11,11,13,13-Tetradecamethylheptasiloxane
Molecular Weight | 503.086 | nRot | 12 |
Heavy Atom Molecular Weight | 460.75 | nRig | 0 |
Exact Molecular Weight | 502.137 | nRing | 0 |
Solubility: LogS | -7.803 | nHRing | 0 |
Solubility: LogP | 6.271 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 94.9073 |
nHD | 0 | BPOL | 152.911 |
QED | 0.346 |
Synth | 3.895 |
Natural Product Likeliness | 0.005 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.096 |
Pgp-sub | 0.757 |
HIA | 0.991 |
CACO-2 | -5.824 |
MDCK | 0.0000606 |
BBB | 0 |
PPB | 1.11824 |
VDSS | 3.45 |
FU | 0.188839 |
CYP1A2-inh | 0.234 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.863 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.515 |
CYP3a4-sub | 0.094 |
CL | 2.544 |
T12 | 0.322 |
hERG | 0.453 |
Ames | 0.028 |
ROA | 0 |
SkinSen | 0.771 |
Carcinogencity | 0.022 |
EI | 0.998 |
Respiratory | 0.032 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.759274 |